• Formula : ScF3
  • Space Group : R32 (155)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.022
    b = 4.022
    c = 4.022
    α = 89.575
    β = 89.575
    γ = 89.575
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 32
  • Band gap = 1.8554 eV
    Direct Gap = 1.935 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur des Sc F~3~,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 101, 273 (1939)

Band structure with spin-orbit coupling